The answer for the first question is : No For the second you can take a look on:
Van der Walle CG, Neubauer J *J. App. Phys* *2004 *95, 3851. Janotti, A.; Van de Walle, C.G. *Phys. Rev. B.* *2007*, *76*, 165202. Lany, S.; Zunger, A. *Phys. Rev B* *2008*,* 78*, 235104. Makov, G.; Payne, M.C. *Phys. Rev. B* *1995*, *51*, 4014-4022.<http://link.aps.org/doi/10.1103/PhysRevB.51.4014> Lany, S.; Zunger, A. *Phys. Rev. B* *2005,* *72*, 035215. Lany, S.; Zunger, *Phys. Rev. B*, *2010*, *81*, 113201. Gerstmann, U.; Deak, P.; Aradi, B.; Frauenheim, Th.; Overhof, H. *Physica B* *2003*, *340*, 190-194. Moreira, N. H.; Aradi, B.; Rosa A. L.; Frauenheim, Th. *J.* *Phys. **Chem. C * *2010, **114*, 18860-18865. >From the beginning be aware that calculating charged defects is a very tricky subject! On Sun, Feb 6, 2011 at 5:02 PM, Slimane Haffad <[email protected]>wrote: > > Dear siesta users: > > I calculated the band structure of nitrogen doped ZnO nanowire and showing > a acceptor defect level just above the highest occupied state, knowing > that the Fermi level is below the highest occupied level. I want to know > if this looks like a semi-metallic character and how to calculate the > energy of the system at charge state q (-1) in siesta. > I'll be very grateful if someone can help > > slimane, > >
